119593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 17 17 18 18 18 19 19 20 21 21 22 22 24 24 25 26 52 26 27 53 27 13 16 21 19 23 45 16 23 20 23 15 48 49 22 50 51 12 13 28 29 14 30 31 32 33 15 34 35 26 36 20 18 19 37 38 22 39 40 41 42 24 25 43 27 44 25 46 47 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 15 9 14 26 36 1 1 22 10 18 27 44 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2.866 2 13.36 11.86 5.4641 8.86 7.2764 7.2764 4.5981 12.36 4.5981 4.5981 5.4641 3.732 3.732 6.3301 10.36 10.86 9.36 6.3301 4.5981 11.86 7.86 5.4641 4.5981 2.866 12.36 4.386 3.9875 4.8101 5.2087 5.6762 6.0747 3.52 3.1215 3.732 10.2523 10.9426 10.9676 10.2773 9.4676 8.7774 4.0611 11.55 9.17 5.4641 4.0611 4.5981 5.135 12.98 12.05 2.3291 13.67 -4.827 -3.327 4.271 5.137 0.6729 1.673 0.8682 2.4777 -3.827 2.539 -0.8271 -1.827 -0.3271 -2.327 -3.327 1.173 2.539 3.405 2.539 2.173 1.173 3.405 1.673 2.673 2.173 -3.827 4.271 -0.2444 -0.9347 -2.4097 -1.7194 -0.9097 -0.2194 -1.7444 -2.4347 -3.947 1.9284 2.3269 4.0156 3.617 3.1496 2.751 0.8629 2.8681 1.136 3.293 2.483 -4.447 -3.517 2.539 2.002 -5.137 4.808 8 8 8 8 8 8 6 8 8 5 8 5 5 7 7 8 8 15 20 21 22 24 16 21 16 23 20 23 9 24 25 10 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 494 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001600000002C0000000000000058018000001E00100800000828C197043DF8BFCC1200A80136F76C0082802D3112A009D8A1B874988A68F2C099919460086C9002C8C8279859020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxy-butyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]-4-imidazo[4,5-b]pyridinyl]hexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-6-[2-[[(4<I>S</I>)-4-amino-4-carboxybutyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-6-[2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxy-butyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AYEKKSTZQYEZPU-RYUDHWBXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.20155333 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H26N6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C2=NC(=NC2=C1)NCCCC(C(=O)O)N)CCCCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C2=NC(=NC2=C1)NCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 169 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.20155333 27 2 2 0 0 0 0 0 1 -1